N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-methyl-3-phenylbutanamide

C30H36N4O3S — CID 166025489

IUPACN-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-methyl-3-phenylbutanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)CC(C)(C)c4ccccc4)N(C)C)ccc32)cc1
InChIInChI=1S/C30H36N4O3S/c1-22-11-14-27(15-12-22)38(36,37)34-28-16-13-23(17-24(28)20-32-34)18-26(33(4)5)21-31-29(35)19-30(2,3)25-9-7-6-8-10-25/h6-17,20,26H,18-19,21H2,1-5H3,(H,31,35)/t26-/m0/s1
InChIKeyCMGHQHYWZYXQQB-SANMLTNESA-N
MW532.71 g/mol
LogP4.54
Rot. Bonds10

About N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-methyl-3-phenylbutanamide

N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-methyl-3-phenylbutanamide (PubChem CID 166025489) has the molecular formula C30H36N4O3S and a molecular weight of 532.71 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-methyl-3-phenylbutanamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-methyl-3-phenylbutanamide
PubChem CID166025489
Molecular FormulaC30H36N4O3S
Molecular Weight532.71 g/mol
Exact Mass532.25
IUPAC NameN-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-methyl-3-phenylbutanamide
SMILESCc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)CC(C)(C)c4ccccc4)N(C)C)ccc32)cc1
InChIInChI=1S/C30H36N4O3S/c1-22-11-14-27(15-12-22)38(36,37)34-28-16-13-23(17-24(28)20-32-34)18-26(33(4)5)21-31-29(35)19-30(2,3)25-9-7-6-8-10-25/h6-17,20,26H,18-19,21H2,1-5H3,(H,31,35)/t26-/m0/s1
InChIKeyCMGHQHYWZYXQQB-SANMLTNESA-N
XLogP4.54
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.71
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-3-[1-(4-fluorophenyl)sulfonylindazol-5-yl]-4-methylbenzamide
CID 10072401
N-cyclopropyl-3-[1-(3,4-difluorophenyl)sulfonylindazol-5-yl]-5-fluoro-4-methylbenzamide
CID 44528589
3-[1-(4-cyanophenyl)sulfonylindazol-5-yl]-N-cyclopropyl-5-fluoro-4-methylbenzamide
CID 44528590
(S)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(4-fluorophenyl)butanamide
CID 166025427
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-indazole-5-carboxamide
CID 66610384
(R)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(3-fluorophenyl)butanamide
CID 166025437
(S)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(5-methylpyridin-3-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 166025509
(S)-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-phenyl-3-(1-(trifluoromethyl)cyclopropyl)propanamide
CID 166025589
(S)-N-((S)-3-(1H-indazol-5-yl)-2-(piperidin-1-yl)propyl)-3-phenylbutanamide
CID 166025303
(S)-N-((S)-3-(1H-indazol-5-yl)-2-(pyrrolidin-1-yl)propyl)-3-phenylbutanamide
CID 166025327
(R)-N-((S)-3-(4-chloro-1H-indazol-5-yl)-2-(dimethylamino)propyl)-3-phenylbutanamide
CID 166025341
(S)-3-cyclopropyl-N-((S)-2-(dimethylamino)-3-(1H-indazol-5-yl)propyl)-3-(pyridin-3-yl)propanamide
CID 166025364

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-methyl-3-phenylbutanamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-methyl-3-phenylbutanamide (CID 166025489) is N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-methyl-3-phenylbutanamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-methyl-3-phenylbutanamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-methyl-3-phenylbutanamide is Cc1ccc(S(=O)(=O)n2ncc3cc(C[C@@H](CNC(=O)CC(C)(C)c4ccccc4)N(C)C)ccc32)cc1.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-methyl-3-phenylbutanamide?
The InChIKey is CMGHQHYWZYXQQB-SANMLTNESA-N. The full InChI is InChI=1S/C30H36N4O3S/c1-22-11-14-27(15-12-22)38(36,37)34-28-16-13-23(17-24(28)20-32-34)18-26(33(4)5)21-31-29(35)19-30(2,3)25-9-7-6-8-10-25/h6-17,20,26H,18-19,21H2,1-5H3,(H,31,35)/t26-/m0/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-methyl-3-phenylbutanamide?
N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-methyl-3-phenylbutanamide has a molecular weight of 532.71 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-3-[1-(4-methylphenyl)sulfonylindazol-5-yl]propyl]-3-methyl-3-phenylbutanamide is sourced from PubChem (CID 166025489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).